4-[(E)-2-methylsulfonylprop-1-enyl]-1-phenyltriazole

C12H13N3O2S — CID 139147144

IUPAC4-[(E)-2-methylsulfonylprop-1-enyl]-1-phenyltriazole
SMILESC/C(=C\c1cn(-c2ccccc2)nn1)S(C)(=O)=O
InChIInChI=1S/C12H13N3O2S/c1-10(18(2,16)17)8-11-9-15(14-13-11)12-6-4-3-5-7-12/h3-9H,1-2H3/b10-8+
InChIKeyHAHKPYWPCAVDTK-CSKARUKUSA-N
MW263.32 g/mol
LogP1.67
Rot. Bonds3

About 4-[(E)-2-methylsulfonylprop-1-enyl]-1-phenyltriazole

4-[(E)-2-methylsulfonylprop-1-enyl]-1-phenyltriazole (PubChem CID 139147144) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 4-[(E)-2-methylsulfonylprop-1-enyl]-1-phenyltriazole.

Molecular Properties

Compound Name4-[(E)-2-methylsulfonylprop-1-enyl]-1-phenyltriazole
PubChem CID139147144
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name4-[(E)-2-methylsulfonylprop-1-enyl]-1-phenyltriazole
SMILESC/C(=C\c1cn(-c2ccccc2)nn1)S(C)(=O)=O
InChIInChI=1S/C12H13N3O2S/c1-10(18(2,16)17)8-11-9-15(14-13-11)12-6-4-3-5-7-12/h3-9H,1-2H3/b10-8+
InChIKeyHAHKPYWPCAVDTK-CSKARUKUSA-N
XLogP1.67
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-methylsulfonylprop-1-enyl]-1-phenyltriazole?
The IUPAC name of 4-[(E)-2-methylsulfonylprop-1-enyl]-1-phenyltriazole (CID 139147144) is 4-[(E)-2-methylsulfonylprop-1-enyl]-1-phenyltriazole.
What is the SMILES notation for 4-[(E)-2-methylsulfonylprop-1-enyl]-1-phenyltriazole?
The canonical SMILES for 4-[(E)-2-methylsulfonylprop-1-enyl]-1-phenyltriazole is C/C(=C\c1cn(-c2ccccc2)nn1)S(C)(=O)=O.
What is the InChIKey of 4-[(E)-2-methylsulfonylprop-1-enyl]-1-phenyltriazole?
The InChIKey is HAHKPYWPCAVDTK-CSKARUKUSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-10(18(2,16)17)8-11-9-15(14-13-11)12-6-4-3-5-7-12/h3-9H,1-2H3/b10-8+.
What are the key properties of 4-[(E)-2-methylsulfonylprop-1-enyl]-1-phenyltriazole?
4-[(E)-2-methylsulfonylprop-1-enyl]-1-phenyltriazole has a molecular weight of 263.32 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-methylsulfonylprop-1-enyl]-1-phenyltriazole is sourced from PubChem (CID 139147144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).